CDK 1030232201 82 83 0 0 0 0 0 0 0 0999 V2000 13.2784 5.6484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7201 5.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2680 4.4241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0594 5.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6806 3.7097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3126 5.8856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4839 6.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9408 2.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4331 4.0478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5106 6.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3087 6.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7460 3.1065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0381 2.1076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1022 3.5651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5165 4.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6217 6.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6861 6.1067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9685 1.2855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8728 5.9680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6304 6.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7348 0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7793 1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1041 5.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8897 7.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4984 0.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3467 -0.2338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3167 1.7590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7283 6.4029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4115 5.2203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8339 8.1163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8200 -0.8687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8232 4.6419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8955 5.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1762 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3984 -1.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3634 3.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0800 5.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -2.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4418 -1.7604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1971 -1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6354 4.3451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0509 3.1934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7805 4.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5641 6.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6467 -1.9806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7755 -1.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4173 -0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8985 2.3826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2597 3.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8236 -2.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7854 -2.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5741 -1.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2160 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9124 1.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6617 2.8587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6929 -2.8190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0061 -1.9252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5987 -2.6552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9241 -3.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0236 -2.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7944 -0.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0932 1.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0921 0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2278 -1.6518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5203 -1.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8770 -2.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9129 -0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0265 -1.8881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3483 -3.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1703 -3.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9975 -3.8224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 1 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 9 5 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 1 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 17 10 1 0 0 0 0 18 13 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 1 0 0 0 18 21 1 0 0 0 0 18 22 1 1 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 29 23 1 0 0 0 0 24 30 1 0 0 0 0 31 26 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 1 0 0 0 31 34 1 0 0 0 0 31 35 1 6 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 2 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 36 41 2 0 0 0 0 42 36 1 0 0 0 0 37 43 1 0 0 0 0 37 44 1 0 0 0 0 45 39 1 0 0 0 0 40 46 2 0 0 0 0 40 47 1 0 0 0 0 42 48 1 0 0 0 0 42 49 1 1 0 0 0 45 50 1 0 0 0 0 45 51 1 1 0 0 0 46 52 1 0 0 0 0 47 53 2 0 0 0 0 48 54 1 0 0 0 0 49 55 1 0 0 0 0 50 56 2 0 0 0 0 50 57 1 0 0 0 0 51 58 1 0 0 0 0 51 59 1 0 0 0 0 51 60 1 0 0 0 0 52 61 2 0 0 0 0 54 62 2 0 0 0 0 54 63 1 0 0 0 0 64 57 1 0 0 0 0 65 63 1 0 0 0 0 64 66 1 0 0 0 0 64 67 1 1 0 0 0 65 68 1 0 0 0 0 65 69 1 6 0 0 0 66 70 2 0 0 0 0 67 71 1 0 0 0 0 69 72 1 0 0 0 0 71 73 2 0 0 0 0 71 74 1 0 0 0 0 72 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 53 61 1 0 0 0 0 66 68 1 0 0 0 0 M END > CHEBI:216208 > Isopedopeptin F > 2 > 2-[(3S,6S,9R,12S,15S,18E,21S,24S,27S,31R)-21-(2-aminoethyl)-12,27-bis(aminomethyl)-9-benzyl-18-ethylidene-15-[(1R)-1-hydroxyethyl]-6-(2-hydroxypropan-2-yl)-31-(8-methylnonyl)-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-3-yl]acetic acid > C55H90N12O15 > 1159.394 > 1158.66486 > 0 > O=C/1N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@@H](CC(N[C@H](C(N[C@H](C(N[C@H](C(N\C1=C\C)=O)CCN)=O)CC(C)C)=O)CN)=O)CCCCCCCC(C)C)CC(=O)O)C(O)(C)C)CC2=CC=CC=C2)CN)[C@H](O)C > InChI=1S/C55H90N12O15/c1-9-35-46(72)66-44(32(6)68)52(78)65-41(29-58)51(77)63-38(25-33-19-15-13-16-20-33)49(75)67-45(55(7,8)81)53(79)64-39(27-43(70)71)54(80)82-34(21-17-12-10-11-14-18-30(2)3)26-42(69)59-40(28-57)50(76)62-37(24-31(4)5)48(74)61-36(22-23-56)47(73)60-35/h9,13,15-16,19-20,30-32,34,36-41,44-45,68,81H,10-12,14,17-18,21-29,56-58H2,1-8H3,(H,59,69)(H,60,73)(H,61,74)(H,62,76)(H,63,77)(H,64,79)(H,65,78)(H,66,72)(H,67,75)(H,70,71)/b35-9+/t32-,34-,36+,37+,38-,39+,40+,41+,44+,45-/m1/s1 > ZDPKWOZUQQVUGA-YOTSCNHRSA-N $$$$